5-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 659008
• 分子式: C16H16FN3O4
• 平均质量: 333.3143432
• 单一同位素质量: 333.11248423
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(C1)Oc1c(F)cccc1)C
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1F)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C16H16FN3O4/c1-19-15(22)10(7-18-16(19)23)6-14(21)20-8-11(9-20)24-13-5-3-2-4-12(13)17/h2-5,7,11H,6,8-9H2,1H3,(H,18,23)
• InChIKey: LYIYEFPZKNMPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.558015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20366187
• LogD (pH = 7.4): 0.20336735
• Log P: 0.20366564
• 摩尔折射率: 81.5749 cm^3
• 极化性: 31.167221 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.58
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 4